methyl N-[2-[2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]carbamate

C16H24FN5O3 — CID 56886477

IUPACmethyl N-[2-[2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)N1CCCn2nc(CN3CC[C@H](F)C3)cc2C1
InChIInChI=1S/C16H24FN5O3/c1-25-16(24)18-8-15(23)21-4-2-5-22-14(11-21)7-13(19-22)10-20-6-3-12(17)9-20/h7,12H,2-6,8-11H2,1H3,(H,18,24)/t12-/m0/s1
InChIKeyDJOLYXFYYVSSIJ-LBPRGKRZSA-N
MW353.40 g/mol
LogP0.52
Rot. Bonds4

About methyl N-[2-[2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]carbamate

methyl N-[2-[2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]carbamate (PubChem CID 56886477) has the molecular formula C16H24FN5O3 and a molecular weight of 353.40 g/mol. Its IUPAC name is methyl N-[2-[2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]carbamate
PubChem CID56886477
Molecular FormulaC16H24FN5O3
Molecular Weight353.40 g/mol
Exact Mass353.19
IUPAC Namemethyl N-[2-[2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)N1CCCn2nc(CN3CC[C@H](F)C3)cc2C1
InChIInChI=1S/C16H24FN5O3/c1-25-16(24)18-8-15(23)21-4-2-5-22-14(11-21)7-13(19-22)10-20-6-3-12(17)9-20/h7,12H,2-6,8-11H2,1H3,(H,18,24)/t12-/m0/s1
InChIKeyDJOLYXFYYVSSIJ-LBPRGKRZSA-N
XLogP0.52
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl N-[2-[2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[2-[2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]carbamate (CID 56886477) is methyl N-[2-[2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[2-[2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[2-[2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]carbamate is COC(=O)NCC(=O)N1CCCn2nc(CN3CC[C@H](F)C3)cc2C1.
What is the InChIKey of methyl N-[2-[2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]carbamate?
The InChIKey is DJOLYXFYYVSSIJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H24FN5O3/c1-25-16(24)18-8-15(23)21-4-2-5-22-14(11-21)7-13(19-22)10-20-6-3-12(17)9-20/h7,12H,2-6,8-11H2,1H3,(H,18,24)/t12-/m0/s1.
What are the key properties of methyl N-[2-[2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]carbamate?
methyl N-[2-[2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]carbamate has a molecular weight of 353.40 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 56886477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).